N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide

C23H27N3O2PS+ — CID 67317506

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide
SMILESCN1CC[P+](O)(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1
InChIInChI=1S/C23H26N3O2PS/c1-26-10-12-29(28,13-11-26)16-17-4-6-18(7-5-17)23(27)25-21-15-19(8-9-20(21)24)22-3-2-14-30-22/h2-9,14-15,28H,10-13,16,24H2,1H3/p+1
InChIKeyXCKUGVCFJHQROO-UHFFFAOYSA-O
MW440.53 g/mol
LogP4.62
Rot. Bonds5

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide (PubChem CID 67317506) has the molecular formula C23H27N3O2PS+ and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide
PubChem CID67317506
Molecular FormulaC23H27N3O2PS+
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide
SMILESCN1CC[P+](O)(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1
InChIInChI=1S/C23H26N3O2PS/c1-26-10-12-29(28,13-11-26)16-17-4-6-18(7-5-17)23(27)25-21-15-19(8-9-20(21)24)22-3-2-14-30-22/h2-9,14-15,28H,10-13,16,24H2,1H3/p+1
InChIKeyXCKUGVCFJHQROO-UHFFFAOYSA-O
XLogP4.62
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide (CID 67317506) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide is CN1CC[P+](O)(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide?
The InChIKey is XCKUGVCFJHQROO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N3O2PS/c1-26-10-12-29(28,13-11-26)16-17-4-6-18(7-5-17)23(27)25-21-15-19(8-9-20(21)24)22-3-2-14-30-22/h2-9,14-15,28H,10-13,16,24H2,1H3/p+1.
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide has a molecular weight of 440.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide is sourced from PubChem (CID 67317506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).